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Gotowe bibliografie tematyczne / Weakly Bound Molecules/Complexes

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Gotowa bibliografia na temat „Weakly Bound Molecules/Complexes”

Autor: Grafiati

Data publikacji: 7 września 2023

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Rozprawy doktorskie na temat "Weakly Bound Molecules/Complexes"

1

Low, Russell John. "High resolution spectroscopy of weakly bound molecular complexes." Thesis, University of Oxford, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.296861.

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2

Roehrig, Mark August. "Microwave measurements on transition metal and weakly bound molecular complexes." Diss., The University of Arizona, 1993. http://hdl.handle.net/10150/186164.

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High resolution microwave spectra for the transition metal compounds cobalt tri-carbonyl nitrosyl (Co(CO)₃NO), cyclopentadienyl cobalt di-carbonyl (CpCo(CO)₂), and cyclopentadienyl manganese tri-carbonyl (CpMn(CO)₃) were obtained for the first time using pulsed beam Fourier transform spectroscopy. An oblate symmetric top spectrum was measured for Co(CO)₃NO and the first gas phase value of the cobalt nuclear quadrupole coupling parameter was obtained. The asymmetric top hindered rotor spectrum for CpCo(CO)₂ was measured and a barrier to internal rotation was estimated from the spectrum. Analysis of the prolate symmetric top hyperfine spectrum of CpMn(CO)₃ yielded the first gas phase measurement of the rotational constant and the Mn nuclear quadrupole coupling. High resolution microwave spectra for the iron containing transition metal complexes cyclobutadiene iron tri-carbonyl (CbFe(CO)₃), cyclohexadiene iron tri-carbonyl (C-hexFe(CO)₃) were obtained and a Kraitchman analysis of the isotopic substitution data for the butadiene iron tri-carbonyl (BuFe(CO)₃) is also discussed. Structural parameters for the HCCH-CO were obtained from the various isotopomers for this complex. An analysis of the distortion parameter D(J) yielded an estimation of the binding energy for this weakly bound complex. Analysis of spectra for nitrosyl chloride (NOCl) and chlorine tri-fluoride (ClF₃) yielded the first high resolution low J data sets for these molecules. The quadrupole coupling data are interpreted using the Townes-Dailey model for quadrupole coupling and an improved ground state structure for ClF₃ was obtained. Microwave spectra reported here were obtained using a pulsed beam Fourier transform microwave spectrometer constructed at the University of Arizona. The design is similar to original Flygare-Balle apparatus with many modifications for improving signal sensitivity and data acquisition.

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3

Goodwin, E. J. "An investigation of the rotational spectra of weakly bound complexes." Thesis, University of Exeter, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.373819.

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4

Lv, Dingding <1992&gt. "Non-covalent interactions in weakly bound molecular complexes: a high-resolution rotational spectroscopy study." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2022. http://amsdottorato.unibo.it/10095/7/Dingding%20Lv%20Thesis%202022-03-21.pdf.

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My research interests during my doctoral years have been focused on high resolution rotational studies of molecules and weakly bound molecular complexes. Information on the molecular structure, internal motions and intermolecular interactions that can be obtained by applying suitable theoretical models to the analysis of these unusually complex spectra allows the determination and understanding of the driving forces involved in formation of the molecular complex. In this way, many types of non-covalent interactions have been characterized, from pure van der Waals interactions in complexes of rare gases to moderate-strength and weak hydrogen bonds (HBs) and to the most recent halogen bonds, pnicogen4 or chalcogen bonds. In this thesis, we first introduce the theory of rotational spectroscopy, including that of the asymmetrical rotor, the effects of centrifugal distortion, nuclear quadrupole coupling effects end those of internal motions In the second part, we introduce the experimental apparatuses that were used and related theoretical knowledge. In the third part, chloropentafluorobenzene (C6F5Cl) and bromopentafluorobenzene (C6F5Br) are chosen as case studies to investigate the effect of perfluorination on the molecular structure and electronic properties.In the fourth and fifth parts, we discuss the 1:1 complexes of acrolein-methanol and acrolein-ethanol. In chapter six to eight I report the results on the microwave detection and analysis of the 1:1 complexes of dimethyl sulfoxide (DMSO) with water, methanol and ethanol, respectively, in the gas phase.

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5

López, José G. "Theoretical studies of the dynamics and spectroscopy of weakly bound systems." The Ohio State University, 2005. http://rave.ohiolink.edu/etdc/view?acc_num=osu1127220592.

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6

Brown, D. F. R. "Quantum simulations of weakly bound molecules." Thesis, University of Cambridge, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.597004.

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This thesis is concerned with the computational simulation of weakly bound molecules. Two general methods of producing potential energy surfaces, Neural Networks and Gaussian processes, are described and evaluated. The Neural Network method is used to generate potential functions for HF-HCI, H<SUB>2</SUB>-HF and H<SUB>2</SUB>-HCI from good quality <I>ab initio </I>data. These surfaces are used by the diffusion Monte Carlo algorithm to solve the vibrational Schrödinger equation for the ground state of the above clusters. In addition, the DMC method is used in a size selective study of the N<SUP>+</SUP><SUB>2</SUB>-He<I><SUB>n</SUB></I> system. Good agreement is obtained with previous theoretical calculations and with the small amount of experimental data available and it is hoped that the predictions made will aid future studies of these clusters. The combined <I>ab initio-</I>Neural-DMC approach is shown to be an efficient method of studying weakly bound molecules and as such will prove to be a useful step towards understanding the structure and bonding of these systems.

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7

Krause, Paul James. "Vibrational predissociation in weakly bound molecules." Thesis, University College London (University of London), 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.313784.

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8

Peebles, Sean Andrew. "Weakly bound complexes : experiments and models." Thesis, University of Exeter, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.294475.

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9

Tantirungrotechai, Yuthana. "Theoretical studies of weakly bound complexes." Thesis, University of Cambridge, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.624299.

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10

Skouteris, Dimitris. "Structure and dynamics of weakly bound complexes." Thesis, University of Oxford, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.301422.

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